LAMMPS (9 Nov 2016)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
  using 1 OpenMP thread(s) per MPI task

units           lj
lattice         fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
boundary        f f f

region          ball   sphere   0.0 0.0 0.0 5.0
region          box    block  -10 10 -10 10 -10 10
region          half   block  -10  0 -10 10 -10 10

# add molecule ids so we can use chunk/atom
fix             0   all property/atom mol ghost yes

create_box      2  box
Created orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)
  1 by 2 by 2 MPI processor grid
create_atoms    1  region ball
Created 2123 atoms

pair_style      lj/cut 4.0
pair_coeff      * *  1.0 1.0
mass            *    1.0
set             group all mol 1
  2123 settings made for mol

# label half the sphere with a different type for better visualization
set             region half   type 2
  1142 settings made for type

# use a dynamic group (may require a patch to fix addtorque with older versions of LAMMPS)
group           ball   dynamic all   region ball
dynamic group ball defined

neigh_modify    delay 2  every 1  check yes

minimize        0.0  0.0    1000  10000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
Neighbor list info ...
  1 neighbor list requests
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.3
  ghost atom cutoff = 4.3
  binsize = 2.15 -> bins = 16 16 16
Memory usage per processor = 3.77014 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -6.2285099            0   -6.2285099  -0.38871568 
    1000            0   -7.3616908            0   -7.3616908 -9.7399049e-16 
Loop time of 8.29581 on 4 procs for 1000 steps with 2123 atoms

89.4% CPU use with 4 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = max iterations
  Energy initial, next-to-last, final = 
        -6.22850993032     -7.36169083402     -7.36169083402
  Force two-norm initial, final = 197.762 3.40861e-12
  Force max component initial, final = 7.88704 1.60379e-13
  Final line search alpha, max atom move = 1 1.60379e-13
  Iterations, force evaluations = 1000 1994

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.8462     | 6.8198     | 8.0872     |  34.0 | 82.21
Neigh   | 0.021211   | 0.028936   | 0.035891   |   3.8 |  0.35
Comm    | 0.10672    | 1.3842     | 2.3694     |  76.2 | 16.69
Output  | 2.8e-05    | 3.35e-05   | 5e-05      |   0.2 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.0629     |            |       |  0.76

Nlocal:    530.75 ave 543 max 514 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Nghost:    1058.25 ave 1075 max 1046 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Neighs:    67699.8 ave 82013 max 55681 min
Histogram: 1 1 0 0 0 0 1 0 0 1

Total # of neighbors = 270799
Ave neighs/atom = 127.555
Neighbor list builds = 11
Dangerous builds = 0
reset_timestep  0

velocity        all create 1.2 12351235

fix             1   all  nve
fix             2   all  wall/reflect  xlo EDGE xhi EDGE ylo EDGE yhi EDGE zlo EDGE zhi EDGE

compute 1 all chunk/atom molecule
compute 2 ball omega/chunk 1
compute 3 ball inertia/chunk 1

# compute rotational kinetic energy: 1/2 * I * omega**2
variable r_ke_x equal c_2[1][1]*c_2[1][1]*c_3[1][1]*0.5
variable r_ke_y equal c_2[1][2]*c_2[1][2]*c_3[1][2]*0.5
variable r_ke_z equal c_2[1][3]*c_2[1][3]*c_3[1][3]*0.5

# output moments of inertia for x,y,z and angular velocity as well as rotational kinertic energy

thermo_style custom step ke pe c_3[1][1] c_3[1][2] c_3[1][3] c_2[1][1] c_2[1][2] c_2[1][3] v_r_ke_x v_r_ke_y v_r_ke_z
thermo 500

# dump 1 all atom 100 dump.lammpstrj

# dump 2 all movie 10 ball.mp4 type mass

# equilibration w/o torque added
run 1000 post no
WARNING: One or more dynamic groups may not be updated at correct point in timestep (../fix_group.cpp:153)
Neighbor list info ...
  1 neighbor list requests
  update every 1 steps, delay 2 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.3
  ghost atom cutoff = 4.3
  binsize = 2.15 -> bins = 16 16 16
Memory usage per processor = 2.77052 Mbytes
Step KinEng PotEng c_3[1][1] c_3[1][2] c_3[1][3] c_2[1][1] c_2[1][2] c_2[1][3] v_r_ke_x v_r_ke_y v_r_ke_z 
       0    1.7991521   -7.3616908    51125.265    51125.265    51125.265 0.0040198435 -0.0024237256 0.0011306245    0.4130702   0.15016629  0.032677011 
     500   0.90968729   -6.4603004    52559.075    52593.598    52370.876 0.0039073429 -0.0023505431 0.0011032256   0.40121833   0.14529121  0.031870471 
    1000   0.80269935   -6.3456699    53966.859     54192.03    54298.931 0.0040875347 -0.0023098179 0.00077010445   0.45083753   0.14456425  0.016101285 
Loop time of 2.3842 on 4 procs for 1000 steps with 2123 atoms

89.0% CPU use with 4 MPI tasks x 1 OpenMP threads

# start spinning the ball. rotation around z should increase and Erot_z should grow
fix 4 ball addtorque 0.0 0.0 200.0
run 10000 upto  post no
WARNING: One or more dynamic groups may not be updated at correct point in timestep (../fix_group.cpp:153)
Memory usage per processor = 2.77052 Mbytes
Step KinEng PotEng c_3[1][1] c_3[1][2] c_3[1][3] c_2[1][1] c_2[1][2] c_2[1][3] v_r_ke_x v_r_ke_y v_r_ke_z 
    1000   0.80269935   -6.3456699    53966.859     54192.03    54298.931 0.0040875347 -0.0023098179 0.00077010445   0.45083753   0.14456425  0.016101285 
    1500   0.68922642   -6.2266953    54966.109    54681.607    54947.256 0.0038798951 -0.0016325797 0.0099837591   0.41371853  0.072871893    2.7384461 
    2000   0.64105167   -6.1739656    54782.995    54570.486    54910.316 0.0034645832 -0.0027243304  0.017763588   0.32878936   0.20251043    8.6633395 
    2500   0.69929409   -6.2287557     54307.47    53952.925    54538.409 0.0035199565 -0.0022538001  0.028279733   0.33643732   0.13703004    21.808363 
    3000   0.77013056   -6.2945597    53916.743     53801.81    53955.863 0.0039732989 -0.0024543292  0.037182149   0.42559463   0.16204384    37.297319 
    3500   0.80807105   -6.3246605    53451.163    53387.178    53474.789 0.0043137676 -0.0020556348  0.047270147   0.49732542   0.11279735    59.743821 
    4000   0.81007199   -6.3142362    53334.317    53243.089    53685.963 0.0038548696 -0.0031009535  0.055811043    0.3962745   0.25599044    83.612467 
    4500    0.7850954   -6.2735818    53738.002    53682.367    53639.471 0.0033046861 -0.0018472801  0.065975851   0.29343502  0.091594032    116.74129 
    5000   0.77992741   -6.2508277    53864.644    53804.867    53877.025 0.0038258186 -0.0028703189  0.073848203   0.39420539    0.2216419    146.91071 
    5500   0.79428302   -6.2467907    54353.329    53987.578    54234.062 0.0034715133 -0.0030161617  0.082746129   0.32751699   0.24556875    185.66819 
    6000   0.82211943   -6.2549436    54273.545    53195.299    54061.645 0.0030929934 -0.0031282112  0.090458895   0.25960687   0.26027676    221.18813 
    6500   0.87630771   -6.2870988    54042.229    53505.982    54492.239 0.0026486452 -0.0024783378   0.10046947   0.18956181    0.1643211    275.02546 
    7000   0.88614639   -6.2727488    53701.993    52682.206    53948.142 0.0035384498 -0.0035905797   0.11030427   0.33619131   0.33959641    328.19439 
    7500   0.92102182   -6.2787281    53410.068    52577.853    53132.511 0.0033084315 -0.0031776605   0.11973875    0.2923058   0.26545312     380.8902 
    8000   0.94010525   -6.2697758    53732.562    53384.271    53795.933 0.0046460009 -0.0032755993   0.12803006    0.5799174   0.28639462    440.90328 
    8500   0.95359399    -6.252319    53444.305    53558.444    53789.691 0.0037919474 -0.0035729209   0.13616177   0.38423423   0.34185722    498.63117 
    9000   0.98631627     -6.25197     53115.01    54017.327    53955.578 0.0045084495 -0.0034368377   0.14488919   0.53981096   0.31902236    566.34143 
    9500    1.0328238   -6.2632597    53287.675    53682.978    53769.692 0.0044595175 -0.0025931203   0.15416363    0.5298739    0.1804895    638.95665 
   10000    1.0741755   -6.2667785    53103.657    53319.569    53601.523 0.0059237675 -0.0019561182   0.16445664   0.93173079   0.10201096    724.85302 
Loop time of 21.8398 on 4 procs for 9000 steps with 2123 atoms

90.3% CPU use with 4 MPI tasks x 1 OpenMP threads

# continue without adding more torque. rotation continues at fixed speed
unfix 4
run 5000
WARNING: One or more dynamic groups may not be updated at correct point in timestep (../fix_group.cpp:153)
Memory usage per processor = 2.77052 Mbytes
Step KinEng PotEng c_3[1][1] c_3[1][2] c_3[1][3] c_2[1][1] c_2[1][2] c_2[1][3] v_r_ke_x v_r_ke_y v_r_ke_z 
   10000    1.0741755   -6.2667785    53103.657    53319.569    53601.523 0.0059237675 -0.0019561182   0.16445664   0.93173079   0.10201096    724.85302 
   10500    1.0588571   -6.2509381    52374.303    52131.544    55020.367 0.0048843769 -0.0018716797   0.15729531   0.62475047  0.091313217    680.65188 
   11000    1.0554911   -6.2471863    52803.345    52177.891    55200.756 0.0042073234 -0.0024283269   0.15742315   0.46735107   0.15384055    683.99392 
   11500    1.0559499   -6.2469955    54031.351    52919.728     54882.35 0.0046703444 -0.0016225764   0.15994353   0.58926908   0.06966232    701.99832 
   12000    1.0311805   -6.2224471     52812.51     52444.13    55356.101 0.0044986993 -0.0019225732   0.15672327   0.53441759  0.096924293    679.83334 
   12500    1.0423882   -6.2339087    52000.562    52043.013    55003.272 0.0038688875 -0.0022935053    0.1548654   0.38917977   0.13687746    659.57977 
   13000    1.0548857   -6.2465445    52196.499    52869.024    54622.553 0.0036650563 -0.0025542156    0.1590498   0.35056832   0.17245921    690.88895 
   13500    1.0443009   -6.2360149    51921.746    53124.078    54750.325 0.0052756473 -0.0011658069   0.15689119   0.72255483  0.036100621    673.83538 
   14000    1.0505583    -6.241923    51861.696    52153.234    54321.531 0.0037119391 -0.00045576703   0.15738082   0.35728798 0.0054167284    672.73745 
   14500     1.040343   -6.2316147    52035.588    51680.479    54443.305 0.0026177168 -0.0014795729   0.15428968    0.1782854  0.056567797    648.01978 
   15000    1.0404962   -6.2322338    52376.795    51327.453    54677.693 0.0025711787 -0.0021695312   0.15403509   0.17313044   0.12079571    648.66363 
Loop time of 11.9695 on 4 procs for 5000 steps with 2123 atoms

Performance: 180458.440 tau/day, 417.728 timesteps/s
89.7% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.0313     | 8.4017     | 9.6932     |  35.5 | 70.19
Neigh   | 0.97886    | 1.3633     | 1.7406     |  26.8 | 11.39
Comm    | 0.34002    | 2.0227     | 3.7911     |  94.9 | 16.90
Output  | 0.001198   | 0.0015522  | 0.002578   |   1.5 |  0.01
Modify  | 0.12841    | 0.131      | 0.13336    |   0.5 |  1.09
Other   |            | 0.04924    |            |       |  0.41

Nlocal:    530.75 ave 534 max 529 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Nghost:    1038 ave 1048 max 1029 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Neighs:    60482.5 ave 72547 max 49124 min
Histogram: 1 0 1 0 0 0 1 0 0 1

Total # of neighbors = 241930
Ave neighs/atom = 113.957
Neighbor list builds = 555
Dangerous builds = 0
Total wall time: 0:00:44
